[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 4-fluorobenzenesulfonate

C21H19FN4O5S — CID 2925862

IUPAC[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCc1[nH][nH]c(=O)c1C(c1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C21H19FN4O5S/c1-11-17(20(27)25-23-11)19(18-12(2)24-26-21(18)28)13-3-7-15(8-4-13)31-32(29,30)16-9-5-14(22)6-10-16/h3-10,19H,1-2H3,(H2,23,25,27)(H2,24,26,28)
InChIKeyBQGHNNRRDLZNDB-UHFFFAOYSA-N
MW458.47 g/mol
LogP2.42
Rot. Bonds6

About [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 4-fluorobenzenesulfonate

[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 2925862) has the molecular formula C21H19FN4O5S and a molecular weight of 458.47 g/mol. Its IUPAC name is [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID2925862
Molecular FormulaC21H19FN4O5S
Molecular Weight458.47 g/mol
Exact Mass458.11
IUPAC Name[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCc1[nH][nH]c(=O)c1C(c1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C21H19FN4O5S/c1-11-17(20(27)25-23-11)19(18-12(2)24-26-21(18)28)13-3-7-15(8-4-13)31-32(29,30)16-9-5-14(22)6-10-16/h3-10,19H,1-2H3,(H2,23,25,27)(H2,24,26,28)
InChIKeyBQGHNNRRDLZNDB-UHFFFAOYSA-N
XLogP2.42
TPSA140.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 4-fluorobenzenesulfonate (CID 2925862) is [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 4-fluorobenzenesulfonate is Cc1[nH][nH]c(=O)c1C(c1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)c1c(C)[nH][nH]c1=O.
What is the InChIKey of [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is BQGHNNRRDLZNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O5S/c1-11-17(20(27)25-23-11)19(18-12(2)24-26-21(18)28)13-3-7-15(8-4-13)31-32(29,30)16-9-5-14(22)6-10-16/h3-10,19H,1-2H3,(H2,23,25,27)(H2,24,26,28).
What are the key properties of [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 4-fluorobenzenesulfonate?
[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 458.47 g/mol, XLogP of 2.42, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 2925862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).